(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile

C65H114N12O12 — CID 10351426

IUPAC(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C/CCCC#N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C65H114N12O12/c1-24-46-61(85)71(17)36-51(78)72(18)47(32-37(2)3)58(82)70-52(41(10)11)64(88)73(19)48(33-38(4)5)57(81)67-44(15)56(80)68-45(16)60(84)74(20)49(34-39(6)7)62(86)75(21)50(35-40(8)9)63(87)76(22)53(42(12)13)65(89)77(23)54(59(83)69-46)55(79)43(14)30-28-26-25-27-29-31-66/h26,28,37-50,52-55,79H,24-25,27,29-30,32-36H2,1-23H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b28-26+/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54?,55-/m1/s1
InChIKeyQXWOAQUOMDMQQF-GSXXOQPGSA-N
MW1255.70 g/mol
LogP3.94
Rot. Bonds18

About (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile

(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile (PubChem CID 10351426) has the molecular formula C65H114N12O12 and a molecular weight of 1255.70 g/mol. Its IUPAC name is (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile.

Molecular Properties

Compound Name(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile
PubChem CID10351426
Molecular FormulaC65H114N12O12
Molecular Weight1255.70 g/mol
Exact Mass1254.87
IUPAC Name(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile
SMILESCC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C/CCCC#N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C65H114N12O12/c1-24-46-61(85)71(17)36-51(78)72(18)47(32-37(2)3)58(82)70-52(41(10)11)64(88)73(19)48(33-38(4)5)57(81)67-44(15)56(80)68-45(16)60(84)74(20)49(34-39(6)7)62(86)75(21)50(35-40(8)9)63(87)76(22)53(42(12)13)65(89)77(23)54(59(83)69-46)55(79)43(14)30-28-26-25-27-29-31-66/h26,28,37-50,52-55,79H,24-25,27,29-30,32-36H2,1-23H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b28-26+/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54?,55-/m1/s1
InChIKeyQXWOAQUOMDMQQF-GSXXOQPGSA-N
XLogP3.94
TPSA302.59 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.70
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile with MolForge

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Related Compounds

8-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloct-4-enoic acid
CID 76835004
30-ethyl-33-[(E,1S,2S)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 5458585
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-24-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 140628446
(3S,6S,9S,12R,15S,18R,21R,24R,30S,33S)-33-[(E,1R,2R)-1-hydroxy-2-methylhept-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-30-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 73354775
[(E,5R,6R)-6-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-6-hydroxy-5-methylhex-2-enyl]-trimethylazanium
CID 71521612
(3S,6S,9S,12R,15S,18R,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone;methane;propane
CID 160851587
4-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-4-hydroxy-3-methylbutanal
CID 59810018
30-ethyl-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,18,19,25,28-decamethyl-6,9,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 11766797
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,6,7,10,12,15,19,25,28-decamethyl-9,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 6476067
(3S,6S,9R,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-tris(2-methylpropyl)-3,21,24-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 23305587
(3S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R)-1-hydroxy-2-methylpent-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 170637019
[(E)-6-[5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-6-hydroxy-5-methylhex-2-enyl] hydrogen carbonate
CID 20703188

Frequently Asked Questions

What is the IUPAC name of (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile?
The IUPAC name of (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile (CID 10351426) is (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile.
What is the SMILES notation for (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile?
The canonical SMILES for (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile is CC[C@@H]1NC(=O)C([C@H](O)[C@H](C)C/C=C/CCCC#N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile?
The InChIKey is QXWOAQUOMDMQQF-GSXXOQPGSA-N. The full InChI is InChI=1S/C65H114N12O12/c1-24-46-61(85)71(17)36-51(78)72(18)47(32-37(2)3)58(82)70-52(41(10)11)64(88)73(19)48(33-38(4)5)57(81)67-44(15)56(80)68-45(16)60(84)74(20)49(34-39(6)7)62(86)75(21)50(35-40(8)9)63(87)76(22)53(42(12)13)65(89)77(23)54(59(83)69-46)55(79)43(14)30-28-26-25-27-29-31-66/h26,28,37-50,52-55,79H,24-25,27,29-30,32-36H2,1-23H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b28-26+/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54?,55-/m1/s1.
What are the key properties of (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile?
(E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile has a molecular weight of 1255.70 g/mol, XLogP of 3.94, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (E,8R,9R)-9-[(5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-9-hydroxy-8-methylnon-5-enenitrile is sourced from PubChem (CID 10351426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).